3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate

C15H25F9N2O8S3 — CID 171040206

About 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate (PubChem CID 171040206) has the molecular formula C15H25F9N2O8S3 and a molecular weight of 628.55 g/mol. Its IUPAC name is 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate
• PubChem CID: 171040206
• Molecular Formula: C15H25F9N2O8S3
• Molecular Weight: 628.55 g/mol
• Exact Mass: 628.06
• IUPAC Name: 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate
• SMILES: C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C15H25F9N2O8S3/c1-26(2,9-5-11-36(30,31)32)8-3-6-25(7-4-10-35(27,28)29)37(33,34)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-11H2,1-2H3,(H-,27,28,29,30,31,32)
• InChIKey: SLCJWMLFYWRTEQ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 148.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.55
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate (CID 171040206) is 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate.

What is the SMILES notation for 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate?

The canonical SMILES for 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate is C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate?

The InChIKey is SLCJWMLFYWRTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F9N2O8S3/c1-26(2,9-5-11-36(30,31)32)8-3-6-25(7-4-10-35(27,28)29)37(33,34)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-11H2,1-2H3,(H-,27,28,29,30,31,32).

What are the key properties of 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate?

3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 628.55 g/mol, XLogP of 1.72, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 171040206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).